ISDA: 9W0A

A1EUF
HEM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUF

IUPAC Name: (3~{S},6~{S})-3,6-bis[(6-chloranyl-1~{H}-indol-3-yl)methyl]piperazine-2,5-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]c2ccccc12

InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1

InChI Key: DNHODRZUCGXYKU-PMACEKPBSA-N

Physiochemical Descriptor:

Formula: C22 H18 Cl2 N4 O2

Molecular weight: 441.310

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S},6~{S})-3,6-bis[(6-chloranyl-1~{H}-indol-3-yl)methyl]piperazine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18Cl2N4O2/c23-13-1-3-15-11(9-25-17(15)7-13)5-19-21(29)28-20(22(30)27-19)6-12-10-26-18-8-14(24)2-4-16(12)18/h1-4,7-10,19-20,25-26H,5-6H2,(H,27,30)(H,28,29)/t19-,20-/m0/s1
InChIKey	InChI	1.06	QVNBXQRTFVBTAX-PMACEKPBSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2c(C[C@@H]3NC(=O)[C@H](Cc4c[nH]c5cc(Cl)ccc45)NC3=O)c[nH]c2c1
SMILES	CACTVS	3.385	Clc1ccc2c(C[CH]3NC(=O)[CH](Cc4c[nH]c5cc(Cl)ccc45)NC3=O)c[nH]c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[nH]cc2C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4ccc(c5)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[nH]cc2CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4ccc(c5)Cl

Feedback Form